(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C50H56N12O8 — CID 135899527

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 135899527) has the molecular formula C50H56N12O8 and a molecular weight of 953.07 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 135899527
• Molecular Formula: C50H56N12O8
• Molecular Weight: 953.07 g/mol
• Exact Mass: 952.43
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCNC(=O)CCCCN(Cc4ccc5ccccc5n4)Cc4ccc5ccccc5n4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C50H56N12O8/c51-50-60-46-45(48(66)61-50)58-39(30-55-46)29-54-36-16-14-35(15-17-36)47(65)59-42(49(67)68)20-21-44(64)53-23-26-70-28-27-69-25-22-52-43(63)11-5-6-24-62(31-37-18-12-33-7-1-3-9-40(33)56-37)32-38-19-13-34-8-2-4-10-41(34)57-38/h1-4,7-10,12-19,30,42,54H,5-6,11,20-29,31-32H2,(H,52,63)(H,53,64)(H,59,65)(H,67,68)(H3,51,55,60,61,66)/t42-/m0/s1
• InChIKey: ILDRNWCOZQIPSP-WBCKFURZSA-N
• XLogP: 4.11
• TPSA: 281.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.07
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 135899527) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCNC(=O)CCCCN(Cc4ccc5ccccc5n4)Cc4ccc5ccccc5n4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is ILDRNWCOZQIPSP-WBCKFURZSA-N. The full InChI is InChI=1S/C50H56N12O8/c51-50-60-46-45(48(66)61-50)58-39(30-55-46)29-54-36-16-14-35(15-17-36)47(65)59-42(49(67)68)20-21-44(64)53-23-26-70-28-27-69-25-22-52-43(63)11-5-6-24-62(31-37-18-12-33-7-1-3-9-40(33)56-37)32-38-19-13-34-8-2-4-10-41(34)57-38/h1-4,7-10,12-19,30,42,54H,5-6,11,20-29,31-32H2,(H,52,63)(H,53,64)(H,59,65)(H,67,68)(H3,51,55,60,61,66)/t42-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 953.07 g/mol, XLogP of 4.11, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 135899527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).